Information card for entry 4321144

Structure parameters

• Chemical name: methylcobalamin solvated
• Formula: C63 H127.2 Co N13 O32.1 P
• Calculated formula: C63 H109 Co N13 O32.1 P
• Title of publication: Similarities and Differences between Cobalamins and Cobaloximes. Accurate Structural Determination of Methylcobalamin and of LiCl- and KCl-Containing Cyanocobalamins by Synchrotron Radiation
• Authors of publication: Lucio Randaccio; Michela Furlan; Silvano Geremia; Miroslav Šlouf; Ivana Srnova; Daniele Toffoli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3403 - 3413
• a: 17.28 ± 0.005 Å
• b: 17.74 ± 0.005 Å
• c: 32.37 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9923 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No